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3,5-Dimethoxybenzyl Bromide
CAS: 877-88-3 | C9H11BrO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
877-88-3
Molecular Formula:
C9H11BrO2
Molecular Mass:
231.09 g/mol
Names and Synonyms:
3,5-Dimethoxybenzyl Bromide
Benzene, 1-(bromomethyl)-3,5-dimethoxy-
Toluene, α-bromo-3,5-dimethoxy-
1-(Bromomethyl)-3,5-dimethoxybenzene
3,5-Dimethoxybenzyl bromide
5-(Bromomethyl)-1,3-dimethoxybenzene
α-Bromo-3,5-dimethoxytoluene
Identifiers:
SMILES:
COc1cc(CBr)cc(OC)c1
InChI:
InChI=1S/C9H11BrO2/c1-11-8-3-7(6-10)4-9(5-8)12-2/h3-5H,6H2,1-2H3
Key Properties
Melting Point
71-72 °C
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 231.09 g/mol | CAS Common Chemistry |
| 231.089 g/mol | RDKit | |
| 229.994241692 g/mol | RDKit | |
| Canonical SMILES | BrCC=1C=C(OC)C=C(OC)C1 | CAS Common Chemistry |
| InChI | InChI=1S/C9H11BrO2/c1-11-8-3-7(6-10)4-9(5-8)12-2/h3-5H,6H2,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=BTHIGJGJAPYFSJ-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 71-72 °C | CAS Common Chemistry |
| Name | 3,5-Dimethoxybenzyl bromide | CAS Common Chemistry |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 18.46 Ų | RDKit |
| LogP | 2.598700000000001 | RDKit |
| Molar Refractivity | 52.17700000000003 | RDKit |
